1-[2-chloro-7-[(1S)-1-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

C18H18Cl2N10O — CID 118540103

IUPAC1-[2-chloro-7-[(1S)-1-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESC[C@@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)N(C)C
InChIInChI=1S/C18H18Cl2N10O/c1-10(28(2)3)16-13(9-21-15-7-14(20)27-29(15)16)26-18(31)25-11-6-12(19)17(22-8-11)30-23-4-5-24-30/h4-10H,1-3H3,(H2,25,26,31)/t10-/m0/s1
InChIKeyIALKLUPWKFSOPB-JTQLQIEISA-N
MW461.32 g/mol
LogP3.28
Rot. Bonds5

About 1-[2-chloro-7-[(1S)-1-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

1-[2-chloro-7-[(1S)-1-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 118540103) has the molecular formula C18H18Cl2N10O and a molecular weight of 461.32 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[(1S)-1-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
PubChem CID118540103
Molecular FormulaC18H18Cl2N10O
Molecular Weight461.32 g/mol
Exact Mass460.10
IUPAC Name1-[2-chloro-7-[(1S)-1-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
SMILESC[C@@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)N(C)C
InChIInChI=1S/C18H18Cl2N10O/c1-10(28(2)3)16-13(9-21-15-7-14(20)27-29(15)16)26-18(31)25-11-6-12(19)17(22-8-11)30-23-4-5-24-30/h4-10H,1-3H3,(H2,25,26,31)/t10-/m0/s1
InChIKeyIALKLUPWKFSOPB-JTQLQIEISA-N
XLogP3.28
TPSA118.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-chloro-7-[(1S)-1-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(1S)-1-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[(1S)-1-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 118540103) is 1-[2-chloro-7-[(1S)-1-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-[(1S)-1-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[(1S)-1-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is C[C@@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)N(C)C.
What is the InChIKey of 1-[2-chloro-7-[(1S)-1-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
The InChIKey is IALKLUPWKFSOPB-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18Cl2N10O/c1-10(28(2)3)16-13(9-21-15-7-14(20)27-29(15)16)26-18(31)25-11-6-12(19)17(22-8-11)30-23-4-5-24-30/h4-10H,1-3H3,(H2,25,26,31)/t10-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(1S)-1-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?
1-[2-chloro-7-[(1S)-1-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 461.32 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(1S)-1-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 118540103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).